summaryrefslogtreecommitdiff
path: root/lib/nanoparticle.rb
diff options
context:
space:
mode:
authorChristoph Helma <helma@in-silico.ch>2016-05-13 13:38:24 +0200
committerChristoph Helma <helma@in-silico.ch>2016-05-13 13:38:24 +0200
commitc90644211e214a50f6fdb3a936bf247f45f1f4be (patch)
tree9ae3f0b33feb55f3904c4d7a08e39567223b07aa /lib/nanoparticle.rb
parentb8bb12c8a163c238d7d4387c1914e2100bb660df (diff)
compound tests fixed
Diffstat (limited to 'lib/nanoparticle.rb')
-rw-r--r--lib/nanoparticle.rb40
1 files changed, 15 insertions, 25 deletions
diff --git a/lib/nanoparticle.rb b/lib/nanoparticle.rb
index 6527fa3..7890a19 100644
--- a/lib/nanoparticle.rb
+++ b/lib/nanoparticle.rb
@@ -11,19 +11,14 @@ module OpenTox
def nanoparticle_neighbors min_sim: 0.1, type:, dataset_id:, prediction_feature_id:
dataset = Dataset.find(dataset_id)
neighbors = []
- p dataset.data_entries.size
- p dataset.substance_ids.size
- p dataset.substance_ids.collect{|i| i.to_s} == dataset.data_entries.keys
- p dataset.substance_ids.collect{|i| i.to_s}
- p dataset.data_entries.keys
dataset.nanoparticles.each do |np|
- prediction_feature_id
- p dataset.data_entries[np.id.to_s]
values = dataset.values(np,prediction_feature_id)
- p values
if values
common_descriptors = physchem_descriptors.keys & np.physchem_descriptors.keys
- sim = Algorithm::Similarity.cosine(common_descriptors.collect{|d| physchem_descriptors[d]}, common_descriptors.collect{|d| np.physchem_descriptors[d]})
+ common_descriptors.select!{|id| NumericFeature.find(id) }
+ query_descriptors = common_descriptors.collect{|d| physchem_descriptors[d].first}
+ neighbor_descriptors = common_descriptors.collect{|d| np.physchem_descriptors[d].first}
+ sim = Algorithm::Similarity.cosine(query_descriptors,neighbor_descriptors)
neighbors << {"_id" => np.id, "toxicities" => values, "similarity" => sim} if sim >= min_sim
end
end
@@ -44,12 +39,7 @@ module OpenTox
proteomics[feature.id.to_s].uniq!
when "TOX"
# TODO generic way of parsing TOX values
- p dataset.name
- p self.name
- p feature.name
- p feature.unit
- p value
- if feature.name == "7.99 Toxicity (other) ICP-AES" and feature.unit == "mL/ug(Mg)"
+ if feature.name == "Net cell association" and feature.unit == "mL/ug(Mg)"
dataset.add self, feature, -Math.log10(value)
else
dataset.add self, feature, value
@@ -70,32 +60,32 @@ module OpenTox
add_feature feature, v["loValue"], dataset
elsif v.keys.size == 2 and v["errorValue"]
add_feature feature, v["loValue"], dataset
- #warn "Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'."
+ warn "Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'."
elsif v.keys.size == 2 and v["loQualifier"] == "mean"
add_feature feature, v["loValue"], dataset
- #warn "'#{feature.name}' is a mean value. Original data is not available."
+ warn "'#{feature.name}' is a mean value. Original data is not available."
elsif v.keys.size == 2 and v["loQualifier"] #== ">="
- #warn "Only min value available for '#{feature.name}', entry ignored"
+ warn "Only min value available for '#{feature.name}', entry ignored"
elsif v.keys.size == 2 and v["upQualifier"] #== ">="
- #warn "Only max value available for '#{feature.name}', entry ignored"
+ warn "Only max value available for '#{feature.name}', entry ignored"
elsif v.keys.size == 3 and v["loValue"] and v["loQualifier"].nil? and v["upQualifier"].nil?
add_feature feature, v["loValue"], dataset
- #warn "loQualifier and upQualifier are empty."
+ warn "loQualifier and upQualifier are empty."
elsif v.keys.size == 3 and v["loValue"] and v["loQualifier"] == "" and v["upQualifier"] == ""
add_feature feature, v["loValue"], dataset
- #warn "loQualifier and upQualifier are empty."
+ warn "loQualifier and upQualifier are empty."
elsif v.keys.size == 4 and v["loValue"] and v["loQualifier"].nil? and v["upQualifier"].nil?
add_feature feature, v["loValue"], dataset
- #warn "loQualifier and upQualifier are empty."
+ warn "loQualifier and upQualifier are empty."
elsif v.size == 4 and v["loQualifier"] and v["upQualifier"] and v["loValue"] and v["upValue"]
add_feature feature, [v["loValue"],v["upValue"]].mean, dataset
- #warn "Using mean value of range #{v["loValue"]} - #{v["upValue"]} for '#{feature.name}'. Original data is not available."
+ warn "Using mean value of range #{v["loValue"]} - #{v["upValue"]} for '#{feature.name}'. Original data is not available."
elsif v.size == 4 and v["loQualifier"] == "mean" and v["errorValue"]
- #warn "'#{feature.name}' is a mean value. Original data is not available. Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'."
+ warn "'#{feature.name}' is a mean value. Original data is not available. Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'."
add_feature feature, v["loValue"], dataset
elsif v == {} # do nothing
else
- #warn "Cannot parse Ambit eNanoMapper value '#{v}' for feature '#{feature.name}'."
+ warn "Cannot parse Ambit eNanoMapper value '#{v}' for feature '#{feature.name}'."
end
end